A multiscale simulation approach to metal-organic framework growth

This is to advertise a PhD position open within the Max Planck Graduate School in Mainz, Germany to work under the supervision of Prof. Marialore Sulpizi in collaboration with Dr. Katrin Domke on theory project on metal-organic framework growth.

Metal-organic frameworks (MOFs) are increasingly attracting attention as versatile functional materials for sensing, catalysis, optoelectronics and energy storage/conversion applications. Particularly appealing is the possibility of strategic combination of metallic and organic building blocks to create custom-tailored MOF materials with desired structure and functionality. In order to achieve such systematic MOF device design, fundamental understanding of the nucleation phase and early growth stages that govern the final material properties is urgently required.

The overall aim of the proposed PhD project is to derive a theoretical model for electrochemically controlled MOF growth which permits to relate the relevant tunable synthesis parameters, such as initial structure and composition, to the resulting MOF 2D/3D structure and chemical functionality. More specific, we aim to use a molecular dynamics based approach where small size electronic structure calculations will be combined with large-scale atomistic simulations including reactive force fields (Jun. Prof. M. Sulpizi, JGU). The simulated models will be tested against experimental data, namely electrochemical vibrational spectroscopy (nearfield and nonlinear Raman, infrared) and complementary in situ scanning probe techniques (STM, AFM) (Dr. K.F. Domke, MPIP). The powerful combination of theoretical and experimental insight will provide a unique base for the development of strategic preparation protocols for MOFs with tailored architectures and functionalities.

Mandatory requirements are: - master in Physics, Chemistry or Materials Science with excellent grades - good knowledge of Statistical Mechanics or Electronic Structure Theory; good knowledge of modern programming and scripting languages; proficiency in spoken and written English language. The position is set in the frame of the Max Planck Graduate Center Mainz, so eligibility criteria need to be met according to the school regulations (http://www.mpgc-mainz.de/10002/Admission)